7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione

C25H30ClN5O4 — CID 129113027

IUPAC7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione
SMILESCC(C)c1ccccc1Oc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1CC1(C)C=CC(Cl)=CN1
InChIInChI=1S/C25H30ClN5O4/c1-16(2)18-8-5-6-9-19(18)35-23-28-21-20(22(33)30(12-7-13-32)24(34)29(21)4)31(23)15-25(3)11-10-17(26)14-27-25/h5-6,8-11,14,16,27,32H,7,12-13,15H2,1-4H3
InChIKeyNNQPGWYDSQUGQT-UHFFFAOYSA-N
MW500.00 g/mol
LogP3.19
Rot. Bonds8

About 7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione

7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione (PubChem CID 129113027) has the molecular formula C25H30ClN5O4 and a molecular weight of 500.00 g/mol. Its IUPAC name is 7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione.

Molecular Properties

Compound Name7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione
PubChem CID129113027
Molecular FormulaC25H30ClN5O4
Molecular Weight500.00 g/mol
Exact Mass499.20
IUPAC Name7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione
SMILESCC(C)c1ccccc1Oc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1CC1(C)C=CC(Cl)=CN1
InChIInChI=1S/C25H30ClN5O4/c1-16(2)18-8-5-6-9-19(18)35-23-28-21-20(22(33)30(12-7-13-32)24(34)29(21)4)31(23)15-25(3)11-10-17(26)14-27-25/h5-6,8-11,14,16,27,32H,7,12-13,15H2,1-4H3
InChIKeyNNQPGWYDSQUGQT-UHFFFAOYSA-N
XLogP3.19
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione with MolForge

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Related Compounds

HC-070
CID 85473309
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
7-(2-Hydroxy-3-(2-methylphenoxy)propyl)-8-((3-methoxypropyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 3830600
8-(3-Methoxybenzyloxy)caffeine
CID 658198
Msx-2
CID 10046145
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-hydroxyethyl)amino)-3-methyl-7-(2-phenoxyethyl)-
CID 3064731
7-(2-Hydroxy-3-phenoxypropyl)-8-[(3-methoxypropyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 662716
1,3-dimethyl-8-(3-methylphenoxy)-7-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
CID 3485634
7-benzyl-8-((4-methoxybenzyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 1389133
Smr000062352
CID 3000087
8-[2-(4-Tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 3530127
8-[2-(2-Methoxy-phenyl)-vinyl]-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 10380793

Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione?
The IUPAC name of 7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione (CID 129113027) is 7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione.
What is the SMILES notation for 7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione?
The canonical SMILES for 7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione is CC(C)c1ccccc1Oc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1CC1(C)C=CC(Cl)=CN1.
What is the InChIKey of 7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione?
The InChIKey is NNQPGWYDSQUGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4/c1-16(2)18-8-5-6-9-19(18)35-23-28-21-20(22(33)30(12-7-13-32)24(34)29(21)4)31(23)15-25(3)11-10-17(26)14-27-25/h5-6,8-11,14,16,27,32H,7,12-13,15H2,1-4H3.
What are the key properties of 7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione?
7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione has a molecular weight of 500.00 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-2-methyl-1H-pyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenoxy)purine-2,6-dione is sourced from PubChem (CID 129113027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).